LAMMPS (18 Feb 2013)
# 2d micelle simulation

dimension	2

neighbor	0.3 bin
neigh_modify	delay 5

atom_style	bond

# Soft potential push-off

read_data	data.micelle
  1 = max bonds/atom
  orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
  2 by 2 by 1 MPI processor grid
  1200 atoms
  300 bonds
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors
special_bonds	fene
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors

pair_style	soft 1.12246
pair_coeff	* * 0.0 1.12246

bond_style 	harmonic
bond_coeff	1 50.0 0.75

velocity	all create 0.45 2349852

variable	prefactor equal ramp(1.0,20.0)

fix		1 all nve
fix		2 all temp/rescale 100 0.45 0.45 0.02 1.0
fix		3 all adapt 1 pair soft a * * v_prefactor
fix		4 all enforce2d

thermo		50
run		1000
Memory usage per processor = 2.79958 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         0.45   0.40003481 2.2200223e-06   0.84966203   0.78952518 
      50   0.47411013   0.67721272  0.057404514    1.2083323    1.3375852 
     100         0.45   0.73046745  0.054836584     1.234929    2.3196516 
     150   0.67521742   0.72402001  0.043490075    1.4421648    2.8744416 
     200         0.45   0.78481891  0.076931503    1.3113754    3.0412388 
     250   0.66479018   0.69790602  0.081075564    1.4432178    3.6917024 
     300         0.45   0.76820218  0.066727591    1.2845548    3.7861054 
     350   0.67619136     0.625715  0.072722727    1.3740656    4.2861621 
     400         0.45   0.68527759  0.090724527    1.2256271    4.4725214 
     450   0.56702844   0.64402767  0.080555563    1.2911391    4.7402211 
     500         0.45   0.64883009  0.078376672    1.1768318    4.7919294 
     550     0.564664   0.58260368  0.080779475    1.2275766    4.9855705 
     600         0.45   0.58193041  0.088386617     1.119942     5.131481 
     650   0.52110993    0.5415273  0.097683746    1.1598867    5.2500294 
     700         0.45   0.50856787  0.088471208    1.0466641    5.2550165 
     750   0.51510855   0.47441291  0.089429375    1.0785216     5.375763 
     800         0.45   0.49926696  0.085958476    1.0348504    5.4665914 
     850   0.50688494   0.46614429  0.088962292    1.0615691     5.556932 
     900         0.45   0.47785593   0.10150857    1.0289895    5.7765975 
     950   0.49590559   0.46050477  0.096404887     1.052402    5.8649245 
    1000         0.45   0.47691182   0.08808163    1.0146185    6.0177568 
Loop time of 0.0598879 on 4 procs for 1000 steps with 1200 atoms

Pair  time (%) = 0.0267262 (44.6271)
Bond  time (%) = 0.00173765 (2.90151)
Neigh time (%) = 0.00505728 (8.44456)
Comm  time (%) = 0.0149809 (25.0149)
Outpt time (%) = 0.000514269 (0.858719)
Other time (%) = 0.0108716 (18.1532)

Nlocal:    300 ave 305 max 292 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost:    100.25 ave 108 max 93 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs:    784 ave 815 max 739 min
Histogram: 1 0 0 0 0 0 1 1 0 1

Total # of neighbors = 3136
Ave neighs/atom = 2.61333
Ave special neighs/atom = 0.5
Neighbor list builds = 92
Dangerous builds = 0

unfix		3

# Main run

pair_style	lj/cut 2.5

# solvent/head - full-size and long-range

pair_coeff	1 1 1.0 1.0 2.5
pair_coeff	2 2 1.0 1.0 2.5
pair_coeff	1 2 1.0 1.0 2.5

# tail/tail - size-averaged and long-range

pair_coeff	3 3 1.0 0.75 2.5
pair_coeff	4 4 1.0 0.50 2.5
pair_coeff	3 4 1.0 0.67 2.5

# solvent/tail - full-size and repulsive

pair_coeff	1 3 1.0 1.0 1.12246
pair_coeff	1 4 1.0 1.0 1.12246

# head/tail - size-averaged and repulsive

pair_coeff	2 3 1.0 0.88 1.12246
pair_coeff	2 4 1.0 0.75 1.12246

thermo		1000

#dump		1 all atom 2000 dump.micelle

#dump		1 all image 2000 image.*.jpg type type zoom 1.6
#dump_modify	1 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75

reset_timestep	0
run		60000
Memory usage per processor = 2.79958 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         0.45   -1.7056163   0.08808163   -1.1679097    3.9431686 
    1000         0.45   -1.9727852    0.0586182    -1.464542    1.9980664 
    2000   0.46082446    -1.977605  0.057039794   -1.4601247     1.726013 
    3000         0.45   -2.0006402   0.05562923    -1.495386     1.511225 
    4000    0.4623338   -2.0091993  0.059138048   -1.4881127    1.3542907 
    5000         0.45   -2.0395585  0.061066034   -1.5288674    1.1830193 
    6000   0.45905159   -2.0634848  0.058991931   -1.5458239    1.1082099 
    7000         0.45   -2.0508705  0.061559594   -1.5396859    1.2020831 
    8000   0.44666556   -2.0397402  0.066632486   -1.5268144    1.2612013 
    9000   0.45034184     -2.03446  0.064174681   -1.5203188    1.1644088 
   10000   0.44920732   -2.0856804  0.059525789   -1.5773216   0.93583471 
   11000   0.45896474    -2.063989  0.064678373   -1.5407284    1.0732096 
   12000   0.45848122   -2.0752398  0.061533665    -1.555607    1.0281395 
   13000   0.46738009   -2.0629007  0.067132245   -1.5287778   0.96711354 
   14000   0.44988856    -2.062354  0.062693783   -1.5501466    1.0123189 
   15000   0.45098377    -2.072531  0.051120563   -1.5708025   0.97044948 
   16000         0.45   -2.1017479  0.064909547   -1.5872134   0.90299146 
   17000    0.4552102   -2.0765865  0.056648474   -1.5651072   0.91280438 
   18000   0.44824933   -2.0828037  0.058978706   -1.5759492   0.92795752 
   19000   0.44079166   -2.0556475  0.059088524   -1.5561347    1.1454216 
   20000   0.44463382   -2.0859907  0.057486911   -1.5842405   0.92599126 
   21000   0.44406551   -2.0826296  0.056776522   -1.5821577   0.99925665 
   22000   0.44911834   -2.0711967  0.059641892   -1.5628107   0.95834342 
   23000   0.43655144   -2.0909928  0.062696368   -1.5921088   0.91119509 
   24000   0.44867934   -2.1018259  0.055592487    -1.597928   0.76348634 
   25000   0.45260844   -2.0937068  0.059149636   -1.5823259   0.89135412 
   26000   0.44898273   -2.1016995  0.066566046   -1.5865249   0.74284381 
   27000   0.43221936    -2.084773  0.062900549   -1.5900132   0.87821534 
   28000   0.46292457   -2.0965745  0.055816359   -1.5782193   0.74158202 
   29000         0.45   -2.1306418  0.063790424   -1.6172264   0.53967764 
   30000   0.44871717   -2.0907319  0.055486729    -1.586902   0.99873528 
   31000   0.46125755   -2.0755203  0.056517719   -1.5581294    0.9347469 
   32000   0.45941056   -2.0914092  0.057505763   -1.5748757   0.89468013 
   33000   0.46026614   -2.0984679  0.056646234   -1.5819391   0.80740251 
   34000   0.46916633   -2.1193229  0.054211886   -1.5963356   0.61039936 
   35000   0.43884901   -2.0922975  0.061924634   -1.5918896   0.79377862 
   36000   0.43947177   -2.0909805  0.053228588   -1.5986464   0.90484301 
   37000   0.45414812   -2.1030789  0.055686423   -1.5936228   0.87060399 
   38000   0.44280127   -2.0908535  0.058003408   -1.5904178    0.8046892 
   39000   0.45516585   -2.1008067  0.058183565   -1.5878366    0.6089312 
   40000   0.43067796   -2.0848319  0.062869447   -1.5916434   0.74412702 
   41000   0.44165418   -2.1259603  0.064019775   -1.6206544    0.6221064 
   42000   0.43982239   -2.1055547  0.064067567   -1.6020312   0.62130789 
   43000   0.46586098   -2.1382757   0.05819116   -1.6146118   0.54791918 
   44000   0.45469796   -2.1328327  0.066699087   -1.6118146   0.52752596 
   45000   0.45358824   -2.1251041  0.063138554   -1.6087553   0.64714368 
   46000   0.44191865   -2.1041137  0.059520035   -1.6030433   0.62417966 
   47000   0.45804456   -2.1075048  0.066124313   -1.5837176   0.82334648 
   48000   0.45700413   -2.1298865  0.065741607   -1.6075216   0.58174639 
   49000   0.45842123   -2.1362735  0.056849019   -1.6213852   0.51934277 
   50000   0.44239274   -2.1182037  0.053635135   -1.6225444   0.59636555 
   51000   0.45869721   -2.1176213  0.059785615   -1.5995207   0.62467419 
   52000         0.45   -2.1136347  0.062713868   -1.6012959   0.71773796 
   53000   0.44480469   -2.1070829  0.061995737   -1.6006531   0.72790523 
   54000   0.45834924   -2.1352139  0.056517736   -1.6207289   0.64257865 
   55000   0.44776128   -2.1167768  0.051321782   -1.6180669   0.52184371 
   56000   0.46087785   -2.1186123  0.059414538    -1.598704   0.72628855 
   57000   0.44514743   -2.1107461  0.062138072   -1.6038315   0.68847034 
   58000   0.44897344   -2.1218568  0.056966905   -1.6162906   0.66787759 
   59000   0.43532599   -2.1262526  0.062848971   -1.6284404   0.61398862 
   60000   0.44623012    -2.105934   0.05919675    -1.600879   0.73556885 
Loop time of 4.45718 on 4 procs for 60000 steps with 1200 atoms

Pair  time (%) = 2.33901 (52.4774)
Bond  time (%) = 0.0977297 (2.19264)
Neigh time (%) = 0.49103 (11.0166)
Comm  time (%) = 1.01247 (22.7155)
Outpt time (%) = 0.00150865 (0.0338477)
Other time (%) = 0.51543 (11.564)

Nlocal:    300 ave 320 max 287 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost:    218.75 ave 232 max 205 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:    2461 ave 2617 max 2321 min
Histogram: 1 0 1 0 0 0 1 0 0 1

Total # of neighbors = 9844
Ave neighs/atom = 8.20333
Ave special neighs/atom = 0.5
Neighbor list builds = 4879
Dangerous builds = 0
